Modeling Codes on the Internet

Quantum Chemistry Programs

• 2D - Numerical Hartree-Fock Program for Diatomic Molecules

• CRYSTAL

• COLUMBUS

• GAMESS

• HyperChem

• MOTECC-91

• Turbomole

Density Functional Programs

• ACRES

• DACAPO

• ADF

• CASTEP

• DeFT

• DoD-Planewave: A General Scalable Density Functional Code

• GAUSSIAN-94

• PS-GVB

• Q-Chem

• Spartan

• TB-LMTO

• WIEN95 - A Full Potential LAPW Package for Calculating Crystal Properties

• ASW-Augmented Spherical Wave Method

Quantum Molecular Dynamics, Car-Parrinello Methods

• CPMD - stuttgart Parinello's group

• fhi93cp - Car-Parinello MD-program

• JEEP - A free, easy to use first-principles electronic structure program.

Basis sets & ECPs

• DGauss Basis Sets

• Gaussian Basis Set Order Form

• Energy-Consistent Pseudopotentials of the Stuttgart Group

• MOLPRO Basis Set Library

Crystallography Programs

• Frodo-TOM

• SIR92

• SIRPOW.92

Desktop Publishing and Molecular Modeling

• Accord

• Accord Internet Chemistry Viewer

• Cambridge Scientific - ChemDraw

• Chemistry 4-D Draw

• ISIS/Draw

• SoftShell

Useful Programs for Molecular Dynamics

• Particle Mesh Ewald (PME) method

• fractional coordinates

Modeling

• AccuModel

• AMBER

• AMBER, Cornell et al. 1995 AMBER force field

• BioModel

• BioPad

• Galaxy

• HASL

• HINT

• HINT

• HyperChem

• MacroModel

• MODELLER

  european miiror

• Modeller

• Mol2D

• Molgen

• MOLVIB

• NAMOT

• NAOMI

• Nucleic Acid Structure Analysis

• ORTEP

• pallas

• PDM93

• Procheck

• RASSE

• Ryuga - For 3-Dimensional Dynamic Visualization of the Molecular Dynamics Calculation Result with Virtual Reality

• Sculpt

• Solid State Simulation (SSS) Project

• UniChem

• Spartan

• TINKER

• WHAT IF - versatile protein structure analysis program

Molecular Dynamics and Mechanics Programs

• charmm

• dl_poly

• GROMACS

• GROMOS

• MM3

• moil

• Moldy

• MOLSCAT

• MORATE

• NAMD

• PIMM - Pi-SCF-Molecular Mechanics Program

• POLYRATE

• SCARECROW

Nomenclature

• Autonom

• ACD/Name

• SMILES

Molecular and Scientific Visualization

• CACAO

• CASCADE

• Chemscape Chime

• Eadfrith

• Geomview

• Gifa

• JCAMP-DX Conversion Program

• jmr_bs

• MDH - MDRANGE (MDH) program

• MOIL-View

• MolEdit

• molgen

• MOLMOL

• moplot2

• Moviemol

• PSI88 Molecular Orbital Plotting Package

• psi88

• RasMol

• rasmol2

• SciAn

• Spartan

• Steric

• UniChem

• VChem

• WebLab Viewer

• XMol

Polymer

• Threader

Poisson-Boltzmann quation

• DelPhi

Potential Functions

• AMBER

• spline fitting routines for various kinds of data and geometries

Semiempirical Programs

• mopac7 (patched and debugged), manual and ghemical

• AMPAC 6.0

• AMSOL

• Argus

• HyperChem

• SIBIQ

Tight Binding

• DoD-Parallel Tight-Binding Molecular Dynamics

• Genetic Algorithms and LCAO parameters

• Tight-Binding parameters periodic table

• YAeHMOP

• znew3

• Huckel

Misc. Programs

• Calaco (a unit coonversion tool)

• Ciara (a reaction planning tool)

• MOE (Molecular Operating Environment)

• QuikTag (a reference manager)

Data Analysis and Conversion Programs

• Babel

• PreQuest

• O-Matrix

Other Links for Scientific Programs

• Netlib

• Accelrys

• ANTAS - THE MOLECULAR MODELING RESEARCH GROUP

Useful subroutines

• CN/ASD group documentation

• MERLIN A multidimensional optimization environment.

• The MERLIN control language for strategic optimization.

• Minuit - minimization package